3-[2-(1,3-benzodioxol-5-yloxy)ethoxy]aniline

C15H15NO4 — CID 39372047

IUPAC3-[2-(1,3-benzodioxol-5-yloxy)ethoxy]aniline
SMILESNc1cccc(OCCOc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C15H15NO4/c16-11-2-1-3-12(8-11)17-6-7-18-13-4-5-14-15(9-13)20-10-19-14/h1-5,8-9H,6-7,10,16H2
InChIKeyJPTGOQUSQNOQTC-UHFFFAOYSA-N
MW273.29 g/mol
LogP2.46
Rot. Bonds5

About 3-[2-(1,3-benzodioxol-5-yloxy)ethoxy]aniline

3-[2-(1,3-benzodioxol-5-yloxy)ethoxy]aniline (PubChem CID 39372047) has the molecular formula C15H15NO4 and a molecular weight of 273.29 g/mol. Its IUPAC name is 3-[2-(1,3-benzodioxol-5-yloxy)ethoxy]aniline.

Molecular Properties

Compound Name3-[2-(1,3-benzodioxol-5-yloxy)ethoxy]aniline
PubChem CID39372047
Molecular FormulaC15H15NO4
Molecular Weight273.29 g/mol
Exact Mass273.10
IUPAC Name3-[2-(1,3-benzodioxol-5-yloxy)ethoxy]aniline
SMILESNc1cccc(OCCOc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C15H15NO4/c16-11-2-1-3-12(8-11)17-6-7-18-13-4-5-14-15(9-13)20-10-19-14/h1-5,8-9H,6-7,10,16H2
InChIKeyJPTGOQUSQNOQTC-UHFFFAOYSA-N
XLogP2.46
TPSA62.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[2-[2-(1,3-benzodioxol-5-yloxy)ethoxy]ethoxy]ethanamine
CID 82353580
1-[2-(1,3-benzodioxol-5-yloxy)ethoxy]-2-methylpropan-2-amine
CID 82354144
3-(1,3-benzodioxol-5-yloxymethyl)-2-methylaniline
CID 43509360
3-[2-(4-methoxyphenoxy)ethoxy]aniline
CID 6502498
1-(1,3-benzodioxol-5-yloxy)propan-2-amine
CID 21474843
5-but-3-enoxy-1,3-benzodioxole
CID 10511936
5-(2-phenylsulfanylethoxy)-1,3-benzodioxole
CID 79404002
3-[2-(6-ethyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)ethoxy]aniline
CID 82150376
1-(1,3-benzodioxol-5-yloxy)-2-methylpropan-2-amine
CID 28917569
3-(1,3-benzodioxol-5-yloxy)propane-1-sulfonate
CID 20593635
1,3-benzodioxol-5-yl 3-(1,3-benzodioxol-5-yloxy)propanoate
CID 155681715
3-[2-(1,3-benzodioxol-5-yloxy)ethyl]azetidine
CID 107391556

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,3-benzodioxol-5-yloxy)ethoxy]aniline?
The IUPAC name of 3-[2-(1,3-benzodioxol-5-yloxy)ethoxy]aniline (CID 39372047) is 3-[2-(1,3-benzodioxol-5-yloxy)ethoxy]aniline.
What is the SMILES notation for 3-[2-(1,3-benzodioxol-5-yloxy)ethoxy]aniline?
The canonical SMILES for 3-[2-(1,3-benzodioxol-5-yloxy)ethoxy]aniline is Nc1cccc(OCCOc2ccc3c(c2)OCO3)c1.
What is the InChIKey of 3-[2-(1,3-benzodioxol-5-yloxy)ethoxy]aniline?
The InChIKey is JPTGOQUSQNOQTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO4/c16-11-2-1-3-12(8-11)17-6-7-18-13-4-5-14-15(9-13)20-10-19-14/h1-5,8-9H,6-7,10,16H2.
What are the key properties of 3-[2-(1,3-benzodioxol-5-yloxy)ethoxy]aniline?
3-[2-(1,3-benzodioxol-5-yloxy)ethoxy]aniline has a molecular weight of 273.29 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,3-benzodioxol-5-yloxy)ethoxy]aniline is sourced from PubChem (CID 39372047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).